6-chloro-12-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one

C28H33ClN4O4 — CID 110066029

About 6-chloro-12-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one

6-chloro-12-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one (PubChem CID 110066029) has the molecular formula C28H33ClN4O4 and a molecular weight of 525.05 g/mol. Its IUPAC name is 6-chloro-12-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one.

Molecular Properties

• Compound Name: 6-chloro-12-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
• PubChem CID: 110066029
• Molecular Formula: C28H33ClN4O4
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.22
• IUPAC Name: 6-chloro-12-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
• SMILES: CC(C)c1nccn1CCC(=O)N1CCCCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1
• InChI: InChI=1S/C28H33ClN4O4/c1-20(2)28-30-13-16-32(28)15-12-27(35)33-14-6-3-7-17-36-24-8-4-5-9-25(24)37-23-11-10-21(29)18-22(23)31-26(34)19-33/h4-5,8-11,13,16,18,20H,3,6-7,12,14-15,17,19H2,1-2H3,(H,31,34)
• InChIKey: RBZYSBDRDVUMQA-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-12-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?

The IUPAC name of 6-chloro-12-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one (CID 110066029) is 6-chloro-12-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one.

What is the SMILES notation for 6-chloro-12-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?

The canonical SMILES for 6-chloro-12-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one is CC(C)c1nccn1CCC(=O)N1CCCCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1.

What is the InChIKey of 6-chloro-12-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?

The InChIKey is RBZYSBDRDVUMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O4/c1-20(2)28-30-13-16-32(28)15-12-27(35)33-14-6-3-7-17-36-24-8-4-5-9-25(24)37-23-11-10-21(29)18-22(23)31-26(34)19-33/h4-5,8-11,13,16,18,20H,3,6-7,12,14-15,17,19H2,1-2H3,(H,31,34).

What are the key properties of 6-chloro-12-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?

6-chloro-12-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one has a molecular weight of 525.05 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-12-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one is sourced from PubChem (CID 110066029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).